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Erschienen in:
2018 | OriginalPaper | Buchkapitel
Blood Proteins and Their Interactions with Nanoparticles Investigated Using Molecular Dynamics Simulations
verfasst von : Timo Schäfer, Jiajia Zhou, Friederike Schmid, Giovanni Settanni
Erschienen in: High Performance Computing in Science and Engineering ' 17
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Abstract
Blood proteins play a fundamental role in determining the response of the organism to the injection of drugs or, more in general, of therapeutic preparations in the blood stream. Some of these proteins are responsible for mediating immune response and coagulation. Nanoparticles, which are being intensely investigated as possible drug nanocarriers, heavily interact with blood proteins and their ultimate fate is determined by these interactions. Here we report the results of molecular dynamics simulations of several blood proteins aimed to determining their possible behavior at the nanoparticle surface. On one hand we investigated the behavior of fibrinogen, a glycoprotein, which polymerizes into fibrin during coagulation. On the other hand we investigated the behavior of several blood proteins in the presence of the polymer poly (ethylene-glycol), often used as nanoparticle coating to reduce unspecific interactions with the surrounding environment.